CID 84071657

Methyl azocane-2-carboxylate

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

COC(=O)C1CCCCCCN1

InChI

InChI=1S/C9H17NO2/c1-12-9(11)8-6-4-2-3-5-7-10-8/h8,10H,2-7H2,1H3

InChIKey

WWEMGEIEZFUSEK-UHFFFAOYSA-N

Compound name

methyl azocane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 171.12593 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	172.133206	145.2
[M+Na]+	194.115148	148.9
[M-H]-	170.118654	145.5
[M+NH4]+	189.159753	153.5
[M+K]+	210.089088	149.5
[M+H-H2O]+	154.123190	141.5
[M+HCOO]-	216.124131	152.9
[M+CH3COO]-	230.139781	218.9
[M+Na-2H]-	192.100596	145.3
[M]+	171.12538142	142.9
[M]-	171.12647858	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe